PubChemLite - 5-[[5-[(6-fluoro-1h-benzimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylbenzoyl)amino]benzoic acid (C32H26F4N4O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C(=O)N(C2=C(C=C(C=C2)OC3=C(C=C(C=N3)CC4=NC5=C(N4)C=C(C=C5)F)C(F)(F)F)C(=O)O)C(C)C

InChI

InChI=1S/C32H26F4N4O4/c1-17(2)40(30(41)20-6-4-18(3)5-7-20)27-11-9-22(15-23(27)31(42)43)44-29-24(32(34,35)36)12-19(16-37-29)13-28-38-25-10-8-21(33)14-26(25)39-28/h4-12,14-17H,13H2,1-3H3,(H,38,39)(H,42,43)

InChIKey

XZPJPTRBABJHPC-UHFFFAOYSA-N

Compound name

5-[5-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(trifluoromethyl)pyridin-2-yl]oxy-2-[(4-methylbenzoyl)-propan-2-ylamino]benzoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	607.19628	243.2
[M+Na]+	629.17822	249.5
[M-H]-	605.18172	247.8
[M+NH4]+	624.22282	242.3
[M+K]+	645.15216	242.5
[M+H-H2O]+	589.18626	227.6
[M+HCOO]-	651.18720	251.7
[M+CH3COO]-	665.20285	262.7
[M+Na-2H]-	627.16367	238.3
[M]+	606.18845	242.9
[M]-	606.18955	242.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.19628

243.2

[M+Na]+

629.17822

249.5

[M-H]-

605.18172

247.8

[M+NH4]+

624.22282

242.3

[M+K]+

645.15216

242.5

[M+H-H2O]+

589.18626

227.6

[M+HCOO]-

651.18720

251.7

[M+CH3COO]-

665.20285

262.7

[M+Na-2H]-

627.16367

238.3

[M]+

606.18845

242.9

[M]-

606.18955

242.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

5-[[5-[(6-fluoro-1h-benzimidazol-2-yl)methyl]-3-(trifluoromethyl)-2-pyridyl]oxy]-2-[isopropyl-(4-methylbenzoyl)amino]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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